Typical high-symmetry adsorption configurations of CuPc adsorbed on a Fe(001) bcc terrace. The green, red, grey, and white balls represent iron, copper, nitrogen, carbon, and hydrogen, respectively.
Lateral position of special atomic heights relative to the free layer of Fe surface (black squares are for atoms along the x axis and blue circles are for those along the y axis). The blue, red, greys, and white balls represent iron, copper, nitrogen, carbon, and hydrogen, respectively. The data are calculated by using LDA (b), GGA (c), and GGA+vdw (d).
(a) DOS of pure CuPc molecule (black lines) and DOS of Cu atom (blue) in CuPc, (b) projected DOS of CuPc (black lines) and projected DOS of Cu atom (blue) in CuPc/Fe(001) system. (c) and (d) Charge transfer at CuPc/Fe(001) interface. (c) Top view and (d) side view of the isosurface of electron density difference. Isovalues: and for blue and red, respectively.
The relation between binding energy and external electric field in the top-angle adsorption situation. The black data are from calculation and the blue curve indicates the quadratic fitting data.
(a) and (b) The change of charge transfer and magnetic moments as function of external electric field, (a) change of charge transfer of absorbed CuPc molecule (black solid circle) and the projected Cu atom (blue open square) at CuPc; (b) magnetic moments of absorbed CuPc molecule (black solid circle) and the projected Cu atom (blue open square) in CuPc.
(a) and (b) The difference of electron density of transferred charge at CuPc/Fe(001) interface between under an external electric field and under zero field. (a) Side view of the isosurface of ; (b) Side view of the isosurface of . Isovalues: and for blue and red, respectively.
(a) and (b) The projected DOS at different external electric field, (a) PDOS of adsorbed CuPc, and (b) PDOS of the Cu atom of CuPc. (c) and (d) Calculated spin polarization as function of energy for different external electric field, (c) spin polarization of projected CuPc, and (d) spin polarization of Cu.
Calculated adsorbed energy E (eV) of CuPc molecule on different high-symmetry positions of Fe(001) at the stable distance d (Å).
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